ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1226553 | mp-1226553 | CeScAl4 | # generated using pymatgen
data_CeScAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51745239
_cell_length_b 5.51745239
_cell_length_c 5.51745239
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeScAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80285600
_cell_length_b 7.80285600
_cell_length_c 7.80285600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.778253933911166,
3.3787357588998828,
8.276178585
],
[
0,
0,
0
],
[
3.1855058081100665,
3.9385427193584635,
5.517452390000002
],
[
2.3906926414945944,
1.6904715997978494,
4.140795602897295
],
[
2.3906926414945935,
1.6904715997978494,
6.8... | [
[
4.778253933911166,
0,
2.7587261950000004
],
[
1.592751311303722,
4.50498101186651,
2.7587261950000004
],
[
0,
0,
5.51745239
]
] | [
58,
21,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.422896 | 0 | 0.052629 | 216 | 216 | [
"Al",
"Ce",
"Sc"
] |
mp-7241 | mp-7241 | Ho2InPd2 | # generated using pymatgen
data_Ho2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72097400
_cell_length_b 7.72097400
_cell_length_c 3.70323800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72097400
_cell_length_b 7.72097400
_cell_length_c 3.70323800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8516189999999995,
2.522859138396,
6.383346138396
],
[
1.8516189999999992,
6.383346138396,
5.198114861604001
],
[
1.8516189999999997,
1.337627861604,
2.522859138396
],
[
1.8516189999999997,
5.198114861604,
1.3376278616040005
],
[
0,
0,
0... | [
[
3.703238,
0,
2.267579281590423e-16
],
[
-4.727733047699968e-16,
7.720974,
4.727733047699968e-16
],
[
0,
0,
7.720974
]
] | [
67,
67,
67,
67,
49,
49,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.879265 | 0 | 0 | 127 | 127 | [
"Ho",
"In",
"Pd"
] |
mvc-9012 | mvc-9012 | LaMgFeSbO6 | # generated using pymatgen
data_LaMgFeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64940300
_cell_length_b 5.42761900
_cell_length_c 9.75177998
_cell_angle_alpha 56.15609158
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LaMgFeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42761900
_cell_length_b 5.64940300
_cell_length_c 9.75177998
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.84390842
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.346339917077639,
1.159523017541,
6.065378120005855
],
[
2.6325306649887876,
4.489879982459001,
2.016828735920881
],
[
2.877082871931523,
3.912968597502,
6.024891656186465
],
[
0.16327361984267316,
1.7364344024980003,
1.9763422721014912
],
[
0.0... | [
[
5.4276185041777,
0,
-0.0023199717273239486
],
[
-3.459261650521728e-16,
5.649403,
3.459261650521728e-16
],
[
0,
0,
8.099418739897272
]
] | [
57,
57,
12,
12,
26,
26,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.55871 | 1.9064 | 0.067183 | 7 | 7 | [
"Fe",
"La",
"Mg",
"O",
"Sb"
] |
mp-1125 | mp-1125 | Li2S | # generated using pymatgen
data_Li2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80822900
_cell_length_b 6.31091000
_cell_length_c 7.26217700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | # generated using pymatgen
data_Li2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80822900
_cell_length_b 6.31091000
_cell_length_c 7.26217700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | [
[
0.9520572499999996,
5.41987892801,
0.5179239392860004
],
[
2.8561717499999997,
0.89103107199,
6.7442530607140005
],
[
0.9520572499999999,
2.26442392801,
3.1131645607140004
],
[
2.8561717499999992,
4.0464860719899995,
4.149012439286
],
[
2.8561717... | [
[
3.808229,
0,
2.331867727635063e-16
],
[
-3.864317865603511e-16,
6.31091,
3.864317865603511e-16
],
[
0,
0,
7.262177
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.448198 | 3.9189 | 0.055567 | 62 | 62 | [
"Li",
"S"
] |
mp-1094852 | mp-1094852 | CaMg | # generated using pymatgen
data_CaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57798700
_cell_length_b 5.72957000
_cell_length_c 5.99439400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | # generated using pymatgen
data_CaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57798700
_cell_length_b 5.72957000
_cell_length_c 5.99439400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
1.7889934999999997,
4.2971775,
1.8536704341960004
],
[
1.7889935,
1.4323925,
4.140723565804
],
[
-2.6312623353715126e-16,
4.2971775,
4.944799588176
],
[
-8.770874451238375e-17,
1.4323925,
1.0495944118240002
]
] | [
[
3.577987,
0,
2.1908851634704204e-16
],
[
-3.50834978049535e-16,
5.72957,
3.50834978049535e-16
],
[
0,
0,
5.994394
]
] | [
20,
20,
12,
12
] | [
1,
1,
1
] | -0.05639 | 0 | 0.023172 | 51 | 51 | [
"Ca",
"Mg"
] |
mp-1221689 | mp-1221689 | MnCoSn4 | # generated using pymatgen
data_MnCoSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37192107
_cell_length_b 5.37192107
_cell_length_c 5.37192107
_cell_angle_alpha 104.74737218
_cell_angle_beta 104.74737218
_cell_angle_gamma 119.39875413
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_MnCoSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55921200
_cell_length_b 6.55921200
_cell_length_c 5.42066600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0540893555759763,
2.089221073329646,
4.004457760175019
],
[
0,
0,
0
],
[
-2.3744881429261744,
3.8190626945094195,
1.318498593012376
],
[
0.3417990310948666,
2.448600525479519,
1.318495857789418
],
[
3.470249818445549,
1.7298457996219203,
... | [
[
5.194957178559236,
0,
-1.367463310276737
],
[
-3.086778467407284,
4.178442146659292,
-1.3674633093732247
],
[
0,
0,
5.37192107
]
] | [
25,
27,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.015568 | 0 | 0.024704 | 97 | 97 | [
"Co",
"Mn",
"Sn"
] |
mp-34508 | mp-34508 | Sr(SmS2)2 | # generated using pymatgen
data_Sr(SmS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47120904
_cell_length_b 7.47120904
_cell_length_c 7.47120904
_cell_angle_alpha 109.40500091
_cell_angle_beta 109.40500091
_cell_angle_gamma 109.60374141
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr(SmS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63405800
_cell_length_b 8.63405800
_cell_length_c 8.61289400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.887335042422716,
4.573278437160838,
-1.2533441981647644
],
[
5.289421373977325,
3.048852291440559,
-2.910316432291893e-10
],
[
5.290805742854718,
1.5305482411214921,
3.733649124489382
],
[
2.2102799550188568,
0.7622130728601396,
-1.2391747658441326
]... | [
[
7.046797018543271,
0,
-2.4822603222717836
],
[
-3.5147512891318913,
6.097704582881118,
-2.5066883960384967
],
[
0,
0,
7.471209040000001
]
] | [
38,
38,
62,
62,
62,
62,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.362842 | 2.1281 | 0.012389 | 122 | 122 | [
"S",
"Sm",
"Sr"
] |
mp-762 | mp-762 | PtS2 | # generated using pymatgen
data_PtS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58007397
_cell_length_b 3.58007397
_cell_length_c 6.25086700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999950
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PtS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58007397
_cell_length_b 3.58007397
_cell_length_c 6.25086700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
4.596295937536225e-16,
2.066956665091266,
1.2284203828400013
],
[
1.7900369985281994,
1.0334783325456327,
5.022446617160001
]
] | [
[
3.5800739970563993,
0,
1.0141524243390553e-15
],
[
-1.7900369985281996,
3.1004349976368983,
2.1921630640356286e-16
],
[
0,
0,
6.250867
]
] | [
78,
16,
16
] | [
1,
1,
1
] | -0.684797 | 1.444 | 0 | 164 | 164 | [
"Pt",
"S"
] |
mp-1215324 | mp-1215324 | ZrVCo | # generated using pymatgen
data_ZrVCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99115738
_cell_length_b 4.99115738
_cell_length_c 8.39839900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.91188734
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrVCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14785000
_cell_length_b 8.55255800
_cell_length_c 8.39839900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0.05435897286003847,
2.971496677170703,
5.72342493451
],
[
2.5211607631523214,
1.4867098338410383,
6.735658770783
],
[
2.5211607631523214,
1.4867098338410383,
1.6627402292170004
],
[
0.05435897286003847,
2.971496677170703,
2.67497406549
],
[
3.90... | [
[
4.99115738,
0,
3.0562024547288447e-16
],
[
-2.3364264626486086,
4.410528695810036,
3.0562024547288447e-16
],
[
0,
0,
8.398399
]
] | [
40,
40,
40,
40,
23,
23,
23,
23,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.220081 | 0 | 0.026944 | 38 | 38 | [
"Co",
"V",
"Zr"
] |
mp-4634 | mp-4634 | LaNi4B | # generated using pymatgen
data_LaNi4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09534010
_cell_length_b 5.09534010
_cell_length_c 6.99565900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000134
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaNi4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09534010
_cell_length_b 5.09534010
_cell_length_c 6.99565900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.4978295
],
[
0,
0,
0
],
[
2.547669998399255,
1.470897999104415,
6.995659000000001
],
[
8.344314127957572e-16,
2.9417959982088306,
6.995659000000001
],
[
1.2738349991996274,
2.206346998656623,
4.934381079991001
],
[
8.88178... | [
[
5.095339996798508,
0,
1.443392347430174e-15
],
[
-2.547669998399253,
4.412693997313246,
3.119995972016077e-16
],
[
0,
0,
6.995659
]
] | [
57,
57,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5
] | [
1,
1,
1
] | -0.416482 | 0 | 0 | 191 | 191 | [
"La",
"Ni",
"B"
] |
mp-2404 | mp-2404 | CaAl2 | # generated using pymatgen
data_CaAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66825847
_cell_length_b 5.66825847
_cell_length_c 5.66825847
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01612800
_cell_length_b 8.01612800
_cell_length_c 8.01612800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
4.908855830236314,
3.4710852454272176,
8.502387704999999
],
[
0,
0,
0
],
[
2.454427915118156,
1.735542622713609,
4.251193852499999
],
[
3.2725705534908758,
4.049599452998421,
5.66825847
],
[
2.454427915118157,
1.735542622713609,
7.0853230... | [
[
4.9088558302363134,
0,
2.8341292350000002
],
[
1.6362852767454379,
4.628113660569623,
2.834129235
],
[
0,
0,
5.668258469999999
]
] | [
20,
20,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.327868 | 0 | 0 | 227 | 227 | [
"Ca",
"Al"
] |
mp-1217569 | mp-1217569 | TbAlCu | # generated using pymatgen
data_TbAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37972204
_cell_length_b 5.37972204
_cell_length_c 5.37972204
_cell_angle_alpha 119.19488770
_cell_angle_beta 119.10818318
_cell_angle_gamma 91.47599137
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44505600
_cell_length_b 5.45207600
_cell_length_c 7.50945200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6032230683119448,
2.7530787669609853,
2.647373774408976
],
[
0.017809979791539372,
1.6588215922644554,
-0.030353272982872118
],
[
-0.7271231012869084,
4.411900359225441,
3.929085669247364
],
[
1.3707209612849195e-17,
3.7306360339574746e-17,
2.68986102
... | [
[
4.696312298780785,
0,
-2.6241303356425196
],
[
-3.075279250677301,
4.411900359225441,
-0.13857120293137615
],
[
0,
0,
5.37972204
]
] | [
65,
65,
13,
13,
29,
29
] | [
1,
1,
1
] | -0.380212 | 0 | 0.066245 | 74 | 74 | [
"Al",
"Cu",
"Tb"
] |
mp-631316 | mp-631316 | Li2GaSb | # generated using pymatgen
data_Li2GaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76677510
_cell_length_b 4.76677510
_cell_length_c 4.76677510
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2GaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74123800
_cell_length_b 6.74123800
_cell_length_c 6.74123800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.128148330727108,
2.9190416784010647,
7.150162650000001
],
[
1.376049443575703,
0.9730138928003549,
2.38338755
],
[
0,
0,
0
],
[
2.752098887151406,
1.9460277856007102,
4.7667751
]
] | [
[
4.128148330727108,
0,
2.3833875500000006
],
[
1.376049443575703,
3.8920555712014195,
2.3833875500000006
],
[
0,
0,
4.7667751
]
] | [
3,
3,
31,
51
] | [
1,
1,
1
] | -0.449149 | 0.109 | 0.054473 | 225 | 225 | [
"Li",
"Ga",
"Sb"
] |
mp-30037 | mp-30037 | AgIO4 | # generated using pymatgen
data_AgIO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18613055
_cell_length_b 7.18613055
_cell_length_c 7.18613055
_cell_angle_alpha 135.43444253
_cell_angle_beta 135.43444253
_cell_angle_gamma 64.85591845
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgIO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44964600
_cell_length_b 5.44964600
_cell_length_c 12.13114200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.097962748598819,
2.485542450274922,
-2.0663861653689515
],
[
0.6256007449759735,
3.728313675412384,
1.5266791096340877
],
[
3.570324752221665,
1.2427712251374612,
1.5266791096280077
],
[
0,
0,
0
],
[
3.9953971501487158,
4.192886414793269,
... | [
[
5.04268675584451,
0,
-2.066386165375032
],
[
-0.8467612586468721,
4.971084900549845,
-2.0663861653628715
],
[
0,
0,
7.186130549999999
]
] | [
47,
47,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.546413 | 0.1522 | 0.06141 | 88 | 88 | [
"Ag",
"I",
"O"
] |
mp-1223426 | mp-1223426 | La2Sn4Ir | # generated using pymatgen
data_La2Sn4Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69123800
_cell_length_b 4.72994300
_cell_length_c 8.90441005
_cell_angle_alpha 74.59765443
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2Sn4Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72994300
_cell_length_b 17.16920799
_cell_length_c 4.69123800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.1728095,
0.4680724340290129,
1.6990549034429547
],
[
3.5184284999999997,
4.0926811556535,
5.951611736870444
],
[
1.1728094999999998,
2.0962892500218366,
7.609314863142713
],
[
3.5184285,
2.6140983132225113,
0.5844899374251875
],
[
1.17280949999... | [
[
4.691238,
0,
2.872554800369216e-16
],
[
-2.792234515240444e-16,
4.560065019864513,
-1.2562514867083932
],
[
0,
0,
8.904409784831481
]
] | [
57,
57,
50,
50,
50,
50,
77
] | [
1,
1,
1
] | -0.660178 | 0 | 0.038418 | 38 | 38 | [
"Ir",
"La",
"Sn"
] |
mp-8147 | mp-8147 | K2As2Pd | # generated using pymatgen
data_K2As2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01711095
_cell_length_b 8.01711095
_cell_length_c 6.09401300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.56186211
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2As2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57766400
_cell_length_b 14.62294800
_cell_length_c 6.09401300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.523503250000001,
2.5285272820151783,
5.621224033991862
],
[
4.570509750000001,
3.4701946541031634,
-0.3024456857484886
],
[
1.5235032500000019,
4.763639077969,
2.5730387647387474
],
[
4.570509750000001,
1.2350828581493412,
2.7457395835046268
],
[
... | [
[
6.094013,
0,
3.73150675720618e-16
],
[
2.296651903818915e-15,
5.998721936118342,
-2.698332601756626
],
[
0,
0,
8.01711095
]
] | [
19,
19,
19,
19,
33,
33,
33,
33,
46,
46
] | [
1,
1,
1
] | -0.517254 | 0.6498 | 0 | 63 | 63 | [
"As",
"K",
"Pd"
] |
mp-755690 | mp-755690 | NbO2 | # generated using pymatgen
data_NbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31628293
_cell_length_b 5.31628293
_cell_length_c 5.31628293
_cell_angle_alpha 134.95334385
_cell_angle_beta 134.95334385
_cell_angle_gamma 65.60270125
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07290600
_cell_length_b 4.07290600
_cell_length_c 8.93724400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb... | [
[
0,
0,
0
],
[
2.6599331627764267,
0.9265478821757096,
1.097975886069349
],
[
3.4186469217297257,
1.8291834166082286,
2.9275656233860916
],
[
2.3565397391386536,
2.803555994270319,
0.36636203515152843
],
[
1.9012194038231285,
0.0239123477431908... | [
[
3.7622395765068783,
0,
-1.5601655790954374
],
[
-0.6469860784149264,
3.7061915287028384,
-1.5601655784362918
],
[
0,
0,
5.31628293
]
] | [
41,
41,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.858448 | 0 | 0.03918 | 141 | 141 | [
"Nb",
"O"
] |
mp-1006059 | mp-1006059 | Tl3Bi | # generated using pymatgen
data_Tl3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45811024
_cell_length_b 7.45811024
_cell_length_c 5.38916700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000212
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45811024
_cell_length_b 7.45811024
_cell_length_c 5.38916700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.041875250000001,
5.3623121209934155,
-1.8296867996030315
],
[
4.04187525,
2.193201346185484,
8.115060074778536e-8
],
[
4.041875250000001,
5.3623121209934155,
1.8296871964246497
],
[
1.3472917500000003,
1.0966006730927416,
5.55874215858914
],
[
... | [
[
5.389167,
0,
3.2999130583102717e-16
],
[
2.4728391352537067e-15,
6.4589127940861575,
-3.7290548810138913
],
[
0,
0,
7.458110240000001
]
] | [
81,
81,
81,
81,
81,
81,
83,
83
] | [
1,
1,
1
] | -0.035905 | 0 | 0 | 194 | 194 | [
"Bi",
"Tl"
] |
mp-28542 | mp-28542 | Na3ErCl6 | # generated using pymatgen
data_Na3ErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30309900
_cell_length_b 6.91041900
_cell_length_c 12.30907277
_cell_angle_alpha 56.43279170
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na3ErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91041900
_cell_length_b 7.30309900
_cell_length_c 12.30907277
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.56720830
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-4.471858407103118e-16,
7.303099,
5.128458934120943
],
[
3.45502999427279,
3.6515495,
10.221698164018179
],
[
3.618307801742133,
0.5502446910560005,
2.444838702722426
],
[
6.746782181076238,
4.201794191056,
2.5779611187274076
],
[
3.2917521868034... | [
[
6.910059988545583,
0,
-0.07043940844740504
],
[
-4.471858407103118e-16,
7.303099,
4.471858407103118e-16
],
[
0,
0,
10.256917868241882
]
] | [
11,
11,
11,
11,
11,
11,
68,
68,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.366378 | 5.5044 | 0 | 14 | 14 | [
"Cl",
"Er",
"Na"
] |
mp-27961 | mp-27961 | Zr3(Cu2Si3)2 | # generated using pymatgen
data_Zr3(Cu2Si3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.40049638
_cell_length_b 14.40049638
_cell_length_c 14.40049638
_cell_angle_alpha 165.08601957
_cell_angle_beta 165.08601957
_cell_angle_gamma 21.15196982
_symmetry_Int_Tables_number 1
_chemical_formula_st... | # generated using pymatgen
data_Zr3(Cu2Si3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73784800
_cell_length_b 3.73784800
_cell_length_c 28.31173200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
2.4586749972770554,
2.501163856883158,
4.383946008230255
],
[
1.184065519496071,
1.204527595076623,
9.046340227763556
],
[
3.346043895370075,
1.5187257619053893,
11.163504088203531
],
[
1.4611787678809502,
3.3715714878852796,
... | [
[
3.7062353858756873,
0,
-0.4851050720098191
],
[
-0.06349486910256145,
3.7056914519597823,
-0.4851050719963705
],
[
0,
0,
14.40049638
]
] | [
40,
40,
40,
29,
29,
29,
29,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.49015 | 0 | 0 | 139 | 139 | [
"Cu",
"Si",
"Zr"
] |
mp-864983 | mp-864983 | MnVRu2 | # generated using pymatgen
data_MnVRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25779116
_cell_length_b 4.25779116
_cell_length_c 4.25779116
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnVRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02142600
_cell_length_b 6.02142600
_cell_length_c 6.02142600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4582368723792087,
1.7382359622221497,
4.257791160000001
],
[
0,
0,
0
],
[
3.6873553085688133,
2.607353943333223,
6.386686740000001
],
[
1.2291184361896048,
0.8691179811110749,
2.128895580000002
]
] | [
[
3.6873553085688133,
0,
2.1288955800000005
],
[
1.2291184361896046,
3.4764719244442963,
2.1288955800000005
],
[
0,
0,
4.25779116
]
] | [
25,
23,
44,
44
] | [
1,
1,
1
] | -0.164888 | 0 | 0 | 225 | 225 | [
"Mn",
"V",
"Ru"
] |
mp-996161 | mp-996161 | Nb3AlC2 | # generated using pymatgen
data_Nb3AlC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13051790
_cell_length_b 3.13051790
_cell_length_c 19.24987700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999790
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb3AlC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13051790
_cell_length_b 3.13051790
_cell_length_c 19.24987700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.0619216619499614e-16,
1.8074053331446969,
12.200495043092001
],
[
1.5652589996836492,
0.9037026665723484,
2.5755565430920035
],
[
1.5652589996836492,
0.9037026665723484,
7.049381956908
],
[
1.0619216619499614e-16,
1.8074053331446969,
16.674320456908003... | [
[
3.130517999367298,
0,
8.86803574760128e-16
],
[
-1.5652589996836488,
2.711107999717045,
1.916889362954247e-16
],
[
0,
0,
19.249877
]
] | [
41,
41,
41,
41,
41,
41,
13,
13,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.522149 | 0 | 0 | 194 | 194 | [
"Nb",
"Al",
"C"
] |
mp-1226602 | mp-1226602 | CeCuGe | # generated using pymatgen
data_CeCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20148324
_cell_length_b 4.20148324
_cell_length_c 4.04306500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998803
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20148324
_cell_length_b 4.20148324
_cell_length_c 4.04306500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.043065000000001,
2.4257277721952155,
-5.067730972790143e-7
],
[
2.0215325,
1.2128638860976078,
2.100741366613452
],
[
2.0215325,
0,
1.2378316527486735e-16
]
] | [
[
4.043065,
0,
2.475663305497347e-16
],
[
1.3930598131116605e-15,
3.638591658292823,
-2.1007423801596454
],
[
0,
0,
4.20148324
]
] | [
58,
29,
32
] | [
1,
1,
1
] | -0.571458 | 0 | 0.012361 | 187 | 187 | [
"Ce",
"Cu",
"Ge"
] |
mp-1189056 | mp-1189056 | MgCu2GeS4 | # generated using pymatgen
data_MgCu2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27232500
_cell_length_b 6.54621700
_cell_length_c 7.66311200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MgCu2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27232500
_cell_length_b 6.54621700
_cell_length_c 7.66311200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.2561173122,
4.321779732315,
3.8315560000000004
],
[
3.1199548122000005,
2.2244372676850004,
3.2724963270098155e-16
],
[
0.03057131204999993,
1.149214579218,
5.757978062568
],
[
0.03057131204999993,
1.149214579218,
1.905133937432
],
[
3.16673381... | [
[
6.272325,
0,
3.840691367230961e-16
],
[
-4.0084018477869946e-16,
6.546217,
4.0084018477869946e-16
],
[
0,
0,
7.663112
]
] | [
12,
12,
29,
29,
29,
29,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.847782 | 0.7997 | 0.000227 | 31 | 31 | [
"Cu",
"Ge",
"Mg",
"S"
] |
mp-22913 | mp-22913 | CuBr | # generated using pymatgen
data_CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02981286
_cell_length_b 4.02981286
_cell_length_c 4.02981286
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | # generated using pymatgen
data_CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69901600
_cell_length_b 5.69901600
_cell_length_c 5.69901600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | [
[
3.489920309257223,
2.4677463164764353,
6.04471929
],
[
0,
0,
0
]
] | [
[
3.489920309257223,
0,
2.0149064300000004
],
[
1.1633067697524075,
3.2903284219685798,
2.01490643
],
[
0,
0,
4.029812859999999
]
] | [
29,
35
] | [
1,
1,
1
] | -0.517619 | 0.4871 | 0 | 216 | 216 | [
"Cu",
"Br"
] |
mp-1101055 | mp-1101055 | TaInS2 | # generated using pymatgen
data_TaInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35722103
_cell_length_b 3.35722103
_cell_length_c 16.71686900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002038
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35722103
_cell_length_b 3.35722103
_cell_length_c 16.71686900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
12.537651749999998
],
[
0,
0,
4.17921725
],
[
0,
0,
8.3584345
],
[
0,
0,
0
],
[
1.6786099979147606,
0.9691463322128664,
10.962003262405
],
[
-4.203015711701054e-16,
1.9382926644257328,
5.754865737595
],
[
-4.... | [
[
3.3572199958295217,
0,
9.51023023716687e-16
],
[
-1.6786099979147622,
2.9074389966385987,
2.05570499420984e-16
],
[
0,
0,
16.716869
]
] | [
73,
73,
49,
49,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.078033 | 0 | 0.031332 | 194 | 194 | [
"In",
"S",
"Ta"
] |
mp-27947 | mp-27947 | Sn(SbTe2)2 | # generated using pymatgen
data_Sn(SbTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.38321751
_cell_length_b 14.38321751
_cell_length_c 14.38321694
_cell_angle_alpha 17.53571248
_cell_angle_beta 17.53571248
_cell_angle_gamma 17.53571241
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sn(SbTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38490796
_cell_length_b 4.38490796
_cell_length_c 42.47599570
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
2.7411281494767263,
1.6076904752589274,
10.9938791786204
],
[
3.7078264428694125,
2.174665659922645,
4.726131973028582
],
[
0.8445035017769116,
0.49530710061429734,
8.907739741423217
],
[
5.604451090569228,
3.287049034567275,
... | [
[
4.333666214197461,
0,
0.6683971058244875
],
[
2.1152883781486786,
3.7823561351815727,
0.6683971058244875
],
[
0,
0,
14.38321694
]
] | [
50,
51,
51,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.421605 | 0.2842 | 0 | 166 | 166 | [
"Sb",
"Sn",
"Te"
] |
mp-1113020 | mp-1113020 | Cs2LiCeCl6 | # generated using pymatgen
data_Cs2LiCeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64069465
_cell_length_b 7.64069465
_cell_length_c 7.64069465
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2LiCeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.80557400
_cell_length_b 10.80557400
_cell_length_c 10.80557400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2056785564866166,
1.559650264409442,
3.820347325
],
[
6.617035669459849,
4.678950793228326,
11.461041974999999
],
[
4.411357112973233,
3.119300528818884,
7.640694649999999
],
[
0,
0,
0
],
[
3.330415811438723,
4.647982377578212,
5.768449... | [
[
6.617035669459851,
0,
3.8203473249999993
],
[
2.2056785564866153,
6.238601057637768,
3.820347324999999
],
[
0,
0,
7.6406946499999995
]
] | [
55,
55,
3,
58,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.458398 | 0.4804 | 0 | 225 | 225 | [
"Ce",
"Cl",
"Cs",
"Li"
] |
mp-10953 | mp-10953 | Sc2CdS4 | # generated using pymatgen
data_Sc2CdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65972431
_cell_length_b 7.65972431
_cell_length_c 7.65972431
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc2CdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83248600
_cell_length_b 10.83248600
_cell_length_c 10.83248600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.633515838445229,
2.345302016236495,
11.489586465
],
[
7.739101811519433,
5.472371371218487,
13.404517542499999
],
[
7.739101811519433,
5.472371371218487,
9.5746553875
],
[
4.4223438922968175,
5.472371371218487,
11.489586464999999
],
[
4.4223438... | [
[
6.63351583844523,
0,
3.8298621550000007
],
[
2.2111719461484083,
6.254138709963985,
3.8298621550000003
],
[
0,
0,
7.659724309999999
]
] | [
21,
21,
21,
21,
48,
48,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.843948 | 1.1854 | 0 | 227 | 227 | [
"Sc",
"Cd",
"S"
] |
mp-1209867 | mp-1209867 | NiMo2P | # generated using pymatgen
data_NiMo2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08648595
_cell_length_b 7.08648595
_cell_length_c 4.78868516
_cell_angle_alpha 71.45112814
_cell_angle_beta 71.45112814
_cell_angle_gamma 73.66893321
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NiMo2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34363399
_cell_length_b 8.49676999
_cell_length_c 4.78868516
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.41933264
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.946087785691588,
2.0624890921337187,
0.849806831048476
],
[
0.4316725903295889,
0.08144903308247473,
2.3828847712951036
],
[
5.817466750776755,
6.500822914749653,
8.219574644831805
],
[
5.303051555414756,
4.519782855698409,
9.752652585078431
],
[
... | [
[
4.539925691185758,
0,
1.5233450955432735
],
[
1.7092136499205866,
6.582271947832128,
1.9926283705836338
],
[
0,
0,
7.08648595
]
] | [
28,
28,
28,
28,
42,
42,
42,
42,
42,
42,
42,
42,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.396478 | 0 | 0.022115 | 12 | 12 | [
"Mo",
"Ni",
"P"
] |
mp-1216362 | mp-1216362 | VPPb3O8 | # generated using pymatgen
data_VPPb3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63594475
_cell_length_b 7.63594475
_cell_length_c 7.63594485
_cell_angle_alpha 43.51928962
_cell_angle_beta 43.51928962
_cell_angle_gamma 43.51929030
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VPPb3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66149998
_cell_length_b 5.66149998
_cell_length_c 20.70292561
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0112406699293897,
1.923699185031717,
7.72784518178911
],
[
4.467577820250916,
2.854064737404065,
4.079291811324835
],
[
5.871719156438315,
3.751085547154348,
8.1974491739812
],
[
1.5458893047473836,
0.9875749970398491,
3.7630369646552495
],
[
7... | [
[
5.258101983710459,
0,
2.0987961474679198
],
[
2.2101787623371734,
4.771031996289018,
2.0987961474679193
],
[
0,
0,
7.63594485
]
] | [
23,
15,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.158332 | 3.0658 | 0.042722 | 160 | 160 | [
"O",
"P",
"Pb",
"V"
] |
mp-9527 | mp-9527 | NdMnSi2 | # generated using pymatgen
data_NdMnSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.03057265
_cell_length_b 9.03057265
_cell_length_c 3.98609400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.92521378
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdMnSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07435800
_cell_length_b 17.59558400
_cell_length_c 3.98609400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9895705000000006,
3.5673550967162653,
6.375460950976424
],
[
0.9965235000000001,
0.40197836945236276,
1.7359898576817747
],
[
0.9965235000000005,
2.9779130463236902,
3.8298876093891407
],
[
2.9895705,
0.9914204198449381,
4.281563199269058
],
[
... | [
[
3.986094,
0,
2.440778629100235e-16
],
[
6.383175051065243e-16,
3.969333466168629,
-0.9191218413418
],
[
0,
0,
9.03057265
]
] | [
60,
60,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.580934 | 0 | 0 | 63 | 63 | [
"Nd",
"Mn",
"Si"
] |
mp-550300 | mp-550300 | RbNa7(CoO3)2 | # generated using pymatgen
data_RbNa7(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87513627
_cell_length_b 5.87513627
_cell_length_c 10.81433735
_cell_angle_alpha 88.75479323
_cell_angle_beta 88.75479323
_cell_angle_gamma 44.36022763
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_RbNa7(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.88077199
_cell_length_b 4.43595600
_cell_length_c 10.81433735
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.34473091
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0,
0,
5.407168675
],
[
1.2826490084715976e-15,
1.5696629826666917,
2.348417590021802
],
[
1.3493548389447104e-15,
2.972504402601738,
6.473469819583949
],
[
2.2179779986251638,
2.910653371974969,
0.9433665455528234
],
[
2.217977998625163,
2.46... | [
[
4.435955997250323,
0,
2.7162396565955565e-16
],
[
-2.217977998625159,
5.438887673827761,
-0.1276740387420244
],
[
0,
0,
10.81433735
]
] | [
37,
11,
11,
11,
11,
11,
11,
11,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.470147 | 0.289 | 0 | 12 | 12 | [
"Co",
"Na",
"O",
"Rb"
] |
mp-568285 | mp-568285 | Np3As4 | # generated using pymatgen
data_Np3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35945963
_cell_length_b 7.35945963
_cell_length_c 7.35945963
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Np3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49797200
_cell_length_b 8.49797200
_cell_length_c 8.49797200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.729544608598995e-16,
1.50224340630103,
1.8398649075000004
],
[
3.035622223229788,
3.7556085157525714,
3.0664415120241517
],
[
-4.3726856376525703e-16,
4.506730218903087,
-1.839864907499999
],
[
5.63758412885532,
0.7511217031505141,
3.0664415116162838
... | [
[
6.938565081668086,
0,
-2.453153211087652
],
[
-3.4692825408340435,
6.008973625204114,
-2.453153209456174
],
[
0,
0,
7.35945963
]
] | [
93,
93,
93,
93,
93,
93,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.646935 | 0 | 0 | 220 | 220 | [
"As",
"Np"
] |
mp-763358 | mp-763358 | Fe4OF7 | # generated using pymatgen
data_Fe4OF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80228276
_cell_length_b 5.80228276
_cell_length_c 4.79182071
_cell_angle_alpha 88.76884891
_cell_angle_beta 88.76884891
_cell_angle_gamma 68.94433736
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe4OF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56681800
_cell_length_b 6.56825200
_cell_length_c 4.79182071
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.49344243
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5353499418017154,
2.638971486182499,
3.8977944812630128
],
[
2.403898314906998,
0.009686156777532432,
0.06576863916149184
],
[
4.748054445461564,
0.05559929790300961,
3.016151723600755
],
[
4.787066177593747,
2.699286626764788,
1.2008882698574401
],
... | [
[
4.790714516003004,
0,
0.10295699560009672
],
[
0.07989623194106335,
5.414285510079829,
2.0846136895008733
],
[
0,
0,
5.80228276
]
] | [
26,
26,
26,
26,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.40953 | 1.9978 | 0.06487 | 8 | 8 | [
"F",
"Fe",
"O"
] |
mp-763992 | mp-763992 | V6O11F | # generated using pymatgen
data_V6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62051244
_cell_length_b 4.62051244
_cell_length_c 8.97768700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.94098290
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42277801
_cell_length_b 6.64413001
_cell_length_c 8.97768700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.07649169315180554,
4.540521454348719,
1.6236506046979988
],
[
4.579778880095332,
0.03937650413244165,
4.4888435
],
[
-0.07649169315180554,
4.540521454348719,
7.354036395302001
],
[
2.3318663023094612,
2.212398923869622,
2.979864891353
],
[
2.0... | [
[
4.62051244,
0,
2.8292478850332635e-16
],
[
-0.15649704805779752,
4.617861397026111,
2.8292478850332635e-16
],
[
0,
0,
8.977687
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.521052 | 0.8309 | 0.022575 | 38 | 38 | [
"F",
"O",
"V"
] |
mp-8276 | mp-8276 | Sr(ZnP)2 | # generated using pymatgen
data_Sr(ZnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11474414
_cell_length_b 4.11474414
_cell_length_c 7.12969100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000231
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr(ZnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11474414
_cell_length_b 4.11474414
_cell_length_c 7.12969100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.8544352101135224e-16,
2.375648664524531,
4.489259845987002
],
[
2.0573719981655416,
1.187824332262265,
2.6404311540130014
],
[
2.8544352101135224e-16,
2.375648664524531,
1.9552678489130007
],
[
2.0573719981655416,
1.18782433226... | [
[
4.114743996331083,
0,
1.1656121082538623e-15
],
[
-2.057371998165542,
3.5634729967867953,
2.5195541201806643e-16
],
[
0,
0,
7.129691
]
] | [
38,
30,
30,
15,
15
] | [
1,
1,
1
] | -0.69099 | 0.8289 | 0 | 164 | 164 | [
"Sr",
"Zn",
"P"
] |
mp-1223748 | mp-1223748 | InGaCuO4 | # generated using pymatgen
data_InGaCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50839034
_cell_length_b 8.50839034
_cell_length_c 8.50839032
_cell_angle_alpha 23.27747180
_cell_angle_beta 23.27747180
_cell_angle_gamma 23.27747426
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InGaCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43296782
_cell_length_b 3.43296782
_cell_length_c 24.82294406
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.005021970291389145,
0.0029814597033072984,
8.484008883352248
],
[
1.051913830629122,
0.6245036341114674,
3.4013966636746535
],
[
3.910936434260402,
2.321857499025213,
6.5377530000002375
],
[
4.340190587978842,
2.576698505150479,
4.453743667524509
],
... | [
[
3.3623826797055276,
0,
0.6925673375482102
],
[
1.6098651335510517,
2.9519403003042557,
0.6925673375482102
],
[
0,
0,
8.50839032
]
] | [
49,
31,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.721106 | 0 | 0.071857 | 160 | 160 | [
"Cu",
"Ga",
"In",
"O"
] |
mp-1102609 | mp-1102609 | BaSiPd | # generated using pymatgen
data_BaSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74981300
_cell_length_b 6.74981300
_cell_length_c 6.74981300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74981300
_cell_length_b 6.74981300
_cell_length_c 6.74981300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4812582580519993,
5.8561647580519995,
4.268554741948
],
[
5.8561647580519995,
4.268554741948,
2.481258258052
],
[
4.268554741948,
2.4812582580519997,
5.856164758052
],
[
0.8936482419480001,
0.8936482419480001,
0.8936482419480002
],
[
4.42936228... | [
[
6.749813,
0,
4.1330684426465964e-16
],
[
-4.1330684426465964e-16,
6.749813,
4.1330684426465964e-16
],
[
0,
0,
6.749813
]
] | [
56,
56,
56,
56,
14,
14,
14,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.705137 | 0 | 0 | 198 | 198 | [
"Ba",
"Pd",
"Si"
] |
mp-676586 | mp-676586 | Na(VS2)2 | # generated using pymatgen
data_Na(VS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39364500
_cell_length_b 5.85806000
_cell_length_c 7.23362481
_cell_angle_alpha 76.94930601
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na(VS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85806000
_cell_length_b 3.39364500
_cell_length_c 7.23362481
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.05069399
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6968224999999997,
1.9468863402841574,
3.1722435705728556
],
[
3.3936449999999994,
5.557467252447316,
-1.2628832860788475
],
[
1.6968224999999997,
3.0262211124462635,
-0.6013511801655949
],
[
-1.340872687258797e-16,
2.1898112797785694,
0.882580766873467... | [
[
3.393645,
0,
2.0780082433462097e-16
],
[
-3.49437663955196e-16,
5.706750129073757,
-1.3228264919923043
],
[
0,
0,
7.23362481
]
] | [
11,
23,
23,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.259643 | 0 | 0.010029 | 6 | 6 | [
"Na",
"V",
"S"
] |
mp-569152 | mp-569152 | SnCl2 | # generated using pymatgen
data_SnCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35374300
_cell_length_b 8.04588500
_cell_length_c 10.05593600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SnCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35374300
_cell_length_b 8.04588500
_cell_length_c 10.05593600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2653072499999998,
2.184353180995,
0.5152058250240004
],
[
1.0884357499999995,
5.861531819005,
9.540730174976002
],
[
1.0884357499999997,
1.838589319005,
5.543173825024001
],
[
3.2653072499999993,
6.207295680995,
4.512762174976001
],
[
1.0884357... | [
[
4.353743,
0,
2.6658987146300973e-16
],
[
-4.926683655778851e-16,
8.045885,
4.926683655778851e-16
],
[
0,
0,
10.055936
]
] | [
50,
50,
50,
50,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.402261 | 3.1079 | 0 | 62 | 62 | [
"Sn",
"Cl"
] |
mp-1091375 | mp-1091375 | PbS | # generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27270400
_cell_length_b 6.07710700
_cell_length_c 8.56195500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS... | # generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27270400
_cell_length_b 6.07710700
_cell_length_c 8.56195500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS... | [
[
3.2045279999999994,
4.470921542793,
1.0573072609950005
],
[
3.2045279999999994,
4.644738957207,
5.338284760994999
],
[
1.068176,
1.606185457207,
7.504647739005
],
[
1.068176,
1.432368042793,
3.2236702390049996
],
[
1.0681759999999998,
4.82973... | [
[
4.272704,
0,
2.6162766386520465e-16
],
[
-3.721154817812987e-16,
6.077107,
3.721154817812987e-16
],
[
0,
0,
8.561955
]
] | [
82,
82,
82,
82,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.766969 | 0.7441 | 0.017555 | 62 | 62 | [
"Pb",
"S"
] |
mp-1521785 | mp-1521785 | BaCaNdSbO6 | # generated using pymatgen
data_BaCaNdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96322022
_cell_length_b 6.02514912
_cell_length_c 8.51756007
_cell_angle_alpha 90.32758318
_cell_angle_beta 90.63852286
_cell_angle_gamma 89.97218323
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaCaNdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96322022
_cell_length_b 6.02514912
_cell_length_c 8.51756007
_cell_angle_alpha 89.67241682
_cell_angle_beta 89.36147714
_cell_angle_gamma 89.97218323
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.9460365688673584,
2.8317529446442085,
2.178555388946113
],
[
3.0193547915464607,
3.1932971624102064,
6.439907407554787
],
[
0.055028877472598645,
5.79883923928205,
2.203559658881429
],
[
5.9103624829412205,
0.22621086777236452,
6.414903137619471
],
... | [
[
5.962849919760312,
0,
0.06645469608162889
],
[
0.0025414406535071606,
6.0250501070544145,
0.034448030419271074
],
[
0,
0,
8.51756007
]
] | [
56,
56,
20,
20,
60,
60,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.982776 | 3.4966 | 0.05096 | 2 | 2 | [
"Ba",
"Ca",
"Nd",
"O",
"Sb"
] |
mp-2685 | mp-2685 | HgPd | # generated using pymatgen
data_HgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08276900
_cell_length_b 3.08276900
_cell_length_c 3.82790300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg... | # generated using pymatgen
data_HgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08276900
_cell_length_b 3.08276900
_cell_length_c 3.82790300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg... | [
[
0,
0,
0
],
[
1.5413845,
1.5413845,
1.9139515000000002
]
] | [
[
3.082769,
0,
1.8876515941803433e-16
],
[
-1.8876515941803433e-16,
3.082769,
1.8876515941803433e-16
],
[
0,
0,
3.827903
]
] | [
80,
46
] | [
1,
1,
1
] | -0.169711 | 0 | 0 | 123 | 123 | [
"Hg",
"Pd"
] |
mp-1211046 | mp-1211046 | MnGeIr | # generated using pymatgen
data_MnGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97856200
_cell_length_b 6.15674200
_cell_length_c 7.45599300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97856200
_cell_length_b 6.15674200
_cell_length_c 7.45599300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9839214999999997,
5.9633156365860005,
2.344246215123001
],
[
0.9946405,
0.19342636341400002,
5.111746784877
],
[
0.9946404999999998,
3.2717973634140005,
6.072242715123
],
[
2.9839215,
2.8849446365860003,
1.3837502848770005
],
[
2.98392149999999... | [
[
3.978562,
0,
2.436166609254646e-16
],
[
-3.769917191738037e-16,
6.156742,
3.769917191738037e-16
],
[
0,
0,
7.455993
]
] | [
25,
25,
25,
25,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.245739 | 0 | 0.009317 | 62 | 62 | [
"Ge",
"Ir",
"Mn"
] |
mp-30933 | mp-30933 | ZrBi | # generated using pymatgen
data_ZrBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79233261
_cell_length_b 5.79233261
_cell_length_c 14.54583000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.88512465
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87798600
_cell_length_b 10.91630399
_cell_length_c 14.54583000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.4823299199852555e-17,
0.7753414073824368,
1.6016413413000024
],
[
1.9389929989161998,
4.682810588945933,
12.944188658700003
],
[
1.9389929989161998,
4.682810588945933,
8.874556341300002
],
[
-3.4823299199852555e-17,
0.7753414073824368,
5.6712736587
... | [
[
3.8779859978323987,
0,
1.0985440257626835e-15
],
[
-1.9389929989161996,
5.458151996328371,
3.546780795216667e-16
],
[
0,
0,
14.54583
]
] | [
40,
40,
40,
40,
40,
40,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.373876 | 0 | 0 | 63 | 63 | [
"Zr",
"Bi"
] |
mp-1188472 | mp-1188472 | Tb3Ge3Ir2 | # generated using pymatgen
data_Tb3Ge3Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69856921
_cell_length_b 5.69856921
_cell_length_c 14.33182000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.46317866
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb3Ge3Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31890000
_cell_length_b 10.54712600
_cell_length_c 14.33182000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-4.640327896282193e-16,
0.878913104146404,
8.75310173772
],
[
2.1594500008785276,
4.394649897740056,
5.578718262280002
],
[
-4.640327896282193e-16,
0.878913104146404,
12.744628262280001
],
[
2.1594500008785276,
4.394649897740056,
1.5871917377200015
],
... | [
[
4.318900001757057,
0,
1.2234447977503266e-15
],
[
-2.15945000087853,
5.27356300188646,
3.4893672713730804e-16
],
[
0,
0,
14.33182
]
] | [
65,
65,
65,
65,
65,
65,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.918242 | 0 | 0 | 63 | 63 | [
"Ge",
"Ir",
"Tb"
] |
mp-1018074 | mp-1018074 | GaFeNi2 | # generated using pymatgen
data_GaFeNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06575227
_cell_length_b 4.06575227
_cell_length_c 4.06575227
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaFeNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74984200
_cell_length_b 5.74984200
_cell_length_c 5.74984200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.3473631675428317,
1.65983641367707,
4.06575227
],
[
1.173681583771416,
0.8299182068385352,
2.0328761350000004
],
[
3.521044751314248,
2.4897546205156056,
6.098628405
]
] | [
[
3.521044751314248,
0,
2.0328761350000004
],
[
1.173681583771416,
3.319672827354141,
2.0328761350000004
],
[
0,
0,
4.06575227
]
] | [
31,
26,
28,
28
] | [
1,
1,
1
] | -0.209466 | 0 | 0.052178 | 225 | 225 | [
"Ga",
"Fe",
"Ni"
] |
mp-10797 | mp-10797 | CaSiNi2 | # generated using pymatgen
data_CaSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98335061
_cell_length_b 3.98335061
_cell_length_c 9.88753300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001018
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98335061
_cell_length_b 3.98335061
_cell_length_c 9.88753300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.339869442158742e-17,
2.299788664916801,
2.4718832500000003
],
[
1.9916749985396263,
1.1498943324584003,
7.41564975
],
[
0,
0,
4.9437665
],
[
0,
0,
0
],
[
-7.339869442158742e-17,
2.299788664916801,
5.355859100374001
],
[
1.99167... | [
[
3.9833499970792516,
0,
1.1283912175699232e-15
],
[
-1.991674998539626,
3.4496829973752012,
2.439098787209078e-16
],
[
0,
0,
9.887533
]
] | [
20,
20,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.526819 | 0 | 0 | 194 | 194 | [
"Ca",
"Si",
"Ni"
] |
mp-20805 | mp-20805 | PdPbF4 | # generated using pymatgen
data_PdPbF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92137768
_cell_length_b 6.92137768
_cell_length_c 6.92137768
_cell_angle_alpha 128.72776098
_cell_angle_beta 128.72776098
_cell_angle_gamma 75.44901393
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PdPbF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98912600
_cell_length_b 5.98912600
_cell_length_c 10.94909200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.777799232207027,
2.6272076510378466,
3.034547065413263
],
[
1.4562641850597429,
5.254415302075693,
3.0345470652106643
],
[
3.1170317086333847,
3.9408114765567706,
-0.42614177468803716
],
[
1.0390105695444616,
1.3136038255189233,
2.165078635103988
],
... | [
[
5.3995561862362065,
0,
-2.5912204095894253
],
[
-1.24351390805836,
5.254415302075693,
-2.5912204099946243
],
[
0,
0,
6.921377680000001
]
] | [
46,
46,
82,
82,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.090358 | 0.955 | 0 | 140 | 140 | [
"Pd",
"Pb",
"F"
] |
mp-1226960 | mp-1226960 | CeEr | # generated using pymatgen
data_CeEr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.85601408
_cell_length_b 16.85601408
_cell_length_c 16.85601362
_cell_angle_alpha 12.07424410
_cell_angle_beta 12.07424410
_cell_angle_gamma 12.07424344
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeEr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54558807
_cell_length_b 3.54558807
_cell_length_c 50.19375723
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.267449989344022,
3.0638407805328876,
0.762039964545537
],
[
2.6351213241225886,
1.532732572844806,
8.795823897891903
],
[
3.2240825480405144,
1.8753050547179604,
3.226942692529531
],
[
0.5858629532879657,
0.3407703560011666,
11.316427893490262
],
[... | [
[
3.525924227880559,
0,
0.3728989566724644
],
[
1.74324351014606,
3.0648399183462685,
0.3728989566724644
],
[
0,
0,
16.85601362
]
] | [
58,
58,
58,
68,
68,
68
] | [
1,
1,
1
] | 0.061629 | 0 | 0.061629 | 160 | 160 | [
"Ce",
"Er"
] |
mp-560611 | mp-560611 | HoCuS2 | # generated using pymatgen
data_HoCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94566200
_cell_length_b 6.24767900
_cell_length_c 13.41769800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94566200
_cell_length_b 6.24767900
_cell_length_c 13.41769800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.01697465219,
1.54723770435,
1.78549307286
],
[
2.98980565219,
1.57660179565,
11.63220492714
],
[
0.9558563478099996,
4.700441295649999,
8.49434207286
],
[
2.9286873478099995,
4.67107720435,
4.92335592714
],
[
2.8920321478299997,
2.319382104... | [
[
3.945662,
0,
2.416021169408672e-16
],
[
-3.825600044725068e-16,
6.247679,
3.825600044725068e-16
],
[
0,
0,
13.417698
]
] | [
67,
67,
67,
67,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.623025 | 1.6624 | 0.001112 | 19 | 19 | [
"Cu",
"Ho",
"S"
] |
mp-776474 | mp-776474 | VOF3 | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75667500
_cell_length_b 7.63379485
_cell_length_c 7.67791571
_cell_angle_alpha 76.42851132
_cell_angle_beta 70.79391060
_cell_angle_gamma 71.68037774
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75667500
_cell_length_b 7.63379485
_cell_length_c 7.67791571
_cell_angle_alpha 76.42851132
_cell_angle_beta 70.79391060
_cell_angle_gamma 71.68037774
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | [
[
1.7382329535887429,
1.6816642369789225,
2.516824358891979
],
[
5.821415984840878,
5.221029759987008,
8.306532898842534
],
[
4.037603186289047,
3.3034546576332153,
5.608641799481651
],
[
2.153984810786637,
6.938158049810512,
9.402579255417416
],
[
... | [
[
5.436266603282352,
0,
1.8937561811547876
],
[
1.9168344219962994,
7.168799847297618,
1.7913342401467933
],
[
0,
0,
7.67791571
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.691166 | 3.0504 | 0.022911 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-1731 | mp-1731 | LaCo5 | # generated using pymatgen
data_LaCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02267822
_cell_length_b 5.02267822
_cell_length_c 3.96038800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000293
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02267822
_cell_length_b 5.02267822
_cell_length_c 3.96038800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
5.551127012583522e-16,
1.4499222683765243,
2.511339184146339
],
[
3.9603880000000014,
2.8998445367530485,
1.4829267717322452e-7
],
[
1.980194000000001,
2.1748834025647863,
-1.2556694437804918
],
[
1.980194000000001,
2.17488340256... | [
[
3.960388,
0,
2.425038243790794e-16
],
[
1.6653381037750561e-15,
4.349766805129573,
-2.511338887560984
],
[
0,
0,
5.02267822
]
] | [
57,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.017367 | 0 | 0.033475 | 191 | 191 | [
"La",
"Co"
] |
mp-1208876 | mp-1208876 | SmHfF7 | # generated using pymatgen
data_SmHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77505600
_cell_length_b 6.20454136
_cell_length_c 8.37789276
_cell_angle_alpha 101.74137135
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20454136
_cell_length_b 5.77505600
_cell_length_c 8.37789276
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.74137135
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.034477221824,
3.9931796525130236,
4.927223794072638
],
[
1.1469492218239998,
2.0815386875235835,
2.1880801266080985
],
[
4.091142071296001,
4.927981609551216,
0.8521408446211529
],
[
1.203614071296,
1.1467367304853904,
6.263163076059584
],
[
5.... | [
[
5.775056,
0,
3.5362019226483586e-16
],
[
-3.719692185423777e-16,
6.074718340036607,
-1.2625888393192635
],
[
0,
0,
8.37789276
]
] | [
62,
62,
72,
72,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.313383 | 6.8303 | 0 | 4 | 4 | [
"F",
"Hf",
"Sm"
] |
mp-30359 | mp-30359 | TmAg2 | # generated using pymatgen
data_TmAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28630186
_cell_length_b 5.28630186
_cell_length_c 5.28630186
_cell_angle_alpha 138.89197264
_cell_angle_beta 138.89197264
_cell_angle_gamma 59.53961052
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71193800
_cell_length_b 3.71193800
_cell_length_c 9.17730799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
0.9906157579550069,
1.1412265834349589,
2.6419269454081697
],
[
1.9963695574886817,
2.29989275970093,
0.03792449574659147
]
] | [
[
3.4756420630980016,
0,
-1.3032252094141663
],
[
-0.48865674765431316,
3.4411193431358895,
-1.3032252094310723
],
[
0,
0,
5.28630186
]
] | [
69,
47,
47
] | [
1,
1,
1
] | -0.337564 | 0 | 0 | 139 | 139 | [
"Ag",
"Tm"
] |
mp-978523 | mp-978523 | Sc2ZnCu | # generated using pymatgen
data_Sc2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67721720
_cell_length_b 4.67721720
_cell_length_c 4.67721720
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61458400
_cell_length_b 6.61458400
_cell_length_c 6.61458400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.0505889142175215,
2.864198889042265,
7.0158258
],
[
1.350196304739174,
0.9547329630140888,
2.3386086
],
[
0,
0,
0
],
[
2.7003926094783477,
1.9094659260281768,
4.677217199999999
]
] | [
[
4.050588914217522,
0,
2.3386085999999997
],
[
1.3501963047391734,
3.8189318520563535,
2.3386085999999997
],
[
0,
0,
4.6772172
]
] | [
21,
21,
30,
29
] | [
1,
1,
1
] | -0.317786 | 0 | 0.013394 | 225 | 225 | [
"Sc",
"Zn",
"Cu"
] |
mp-1099572 | mp-1099572 | MnInF3 | # generated using pymatgen
data_MnInF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30803372
_cell_length_b 4.30892651
_cell_length_c 4.30970003
_cell_angle_alpha 89.89853250
_cell_angle_beta 89.72196543
_cell_angle_gamma 89.95820660
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnInF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10187906
_cell_length_b 6.10187906
_cell_length_c 7.45372518
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1049169627950035,
2.148263091801017,
2.1474378752263705
],
[
4.289219019739747,
4.293173844905099,
4.297194419002452
],
[
2.083071426510181,
4.306035967026372,
2.1715391144335343
],
[
4.255065064323539,
2.1772060982628565,
2.214186095069278
],
[
... | [
[
4.307982997508551,
0,
0.020905162861774653
],
[
0.003106077567987617,
4.308918633592246,
0.007630854765108577
],
[
0,
0,
4.30970003
]
] | [
25,
49,
9,
9,
9
] | [
1,
1,
1
] | -2.505715 | 0.001 | 0.031175 | 160 | 160 | [
"F",
"In",
"Mn"
] |
mp-865356 | mp-865356 | Tm2MgAl | # generated using pymatgen
data_Tm2MgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13236911
_cell_length_b 5.13236911
_cell_length_c 5.13236911
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm2MgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25826600
_cell_length_b 7.25826600
_cell_length_c 7.25826600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.481587343619512,
1.047640457593519,
2.5661845550000013
],
[
4.444762030858531,
3.142921372780558,
7.6985536649999995
],
[
0,
0,
0
],
[
2.9631746872390217,
2.095280915187038,
5.13236911
]
] | [
[
4.444762030858531,
0,
2.5661845549999995
],
[
1.4815873436195095,
4.190561830374078,
2.5661845549999995
],
[
0,
0,
5.13236911
]
] | [
69,
69,
12,
13
] | [
1,
1,
1
] | -0.254789 | 0 | 0 | 225 | 225 | [
"Tm",
"Mg",
"Al"
] |
mp-971819 | mp-971819 | YLuIn2 | # generated using pymatgen
data_YLuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29033393
_cell_length_b 5.29033393
_cell_length_c 5.29033393
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YLuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48166199
_cell_length_b 7.48166199
_cell_length_c 7.48166199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.054375718588511,
2.159769782905469,
5.290333929999998
],
[
4.581563577882766,
3.2396546743582046,
7.935500894999999
],
[
1.527187859294255,
1.0798848914527344,
2.6451669649999996
]
] | [
[
4.581563577882767,
0,
2.6451669649999996
],
[
1.527187859294254,
4.319539565810939,
2.645166965
],
[
0,
0,
5.290333929999999
]
] | [
39,
71,
49,
49
] | [
1,
1,
1
] | -0.4355 | 0 | 0.004422 | 225 | 225 | [
"In",
"Lu",
"Y"
] |
mp-1210101 | mp-1210101 | NaBe2Tl3F8 | # generated using pymatgen
data_NaBe2Tl3F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86269852
_cell_length_b 5.86269852
_cell_length_c 7.57358100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000584
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_NaBe2Tl3F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86269852
_cell_length_b 5.86269852
_cell_length_c 7.57358100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
3.7867905
],
[
2.9313490012451986,
1.6924153341471926,
5.8092017023350015
],
[
5.972001410988232e-16,
3.384830668294386,
1.7643792976649997
],
[
2.9313490012451986,
1.6924153341471926,
2.3651914783950003
],
[
5.972001410988232e-16,
3.38... | [
[
5.862698002490395,
0,
1.6607671789136223e-15
],
[
-2.931349001245197,
5.077246002441578,
3.589867488441963e-16
],
[
0,
0,
7.573581
]
] | [
11,
4,
4,
81,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.847884 | 4.4386 | 0.000112 | 164 | 164 | [
"Be",
"F",
"Na",
"Tl"
] |
mp-753671 | mp-753671 | PNO | # generated using pymatgen
data_PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83280632
_cell_length_b 4.83280632
_cell_length_c 4.83280632
_cell_angle_alpha 124.18253759
_cell_angle_beta 120.01728003
_cell_angle_gamma 86.44007511
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52413000
_cell_length_b 4.83154400
_cell_length_c 7.04361399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PNO... | [
[
3.2988338948480616,
0.44019539829421755,
1.3953114912651232
],
[
2.058476732483693,
1.5519454663375232,
-0.9464525324939389
],
[
1.4762568841603438,
2.9882112969476102,
-0.6850507582646621
],
[
3.241442448370353,
0.9960704323158701,
-0.07366078348445813
... | [
[
3.997947948088541,
0,
-2.117584573805672
],
[
-1.2792225896021143,
3.9842817292634805,
-2.415141001040612
],
[
0,
0,
4.83280632
]
] | [
15,
15,
7,
7,
8,
8
] | [
1,
1,
1
] | -1.481098 | 5.1829 | 0 | 24 | 24 | [
"P",
"N",
"O"
] |
mp-1185506 | mp-1185506 | LuScHg2 | # generated using pymatgen
data_LuScHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08399310
_cell_length_b 5.08399310
_cell_length_c 5.08399310
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuScHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18985199
_cell_length_b 7.18985199
_cell_length_c 7.18985199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9352447848431993,
2.075531491805075,
5.083993099999999
],
[
0,
0,
0
],
[
4.402867177264799,
3.113297237707613,
7.625989649999999
],
[
1.4676223924215999,
1.0377657459025385,
2.541996550000001
]
] | [
[
4.4028671772648,
0,
2.5419965499999995
],
[
1.4676223924215988,
4.15106298361015,
2.54199655
],
[
0,
0,
5.083993099999999
]
] | [
71,
21,
80,
80
] | [
1,
1,
1
] | -0.443645 | 0 | 0.007017 | 225 | 225 | [
"Hg",
"Lu",
"Sc"
] |
mp-571330 | mp-571330 | Nd3AlC | # generated using pymatgen
data_Nd3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10012200
_cell_length_b 5.10012200
_cell_length_c 5.10012200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10012200
_cell_length_b 5.10012200
_cell_length_c 5.10012200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.550061,
2.550061,
3.1229240412804986e-16
],
[
2.550061,
0,
2.550061
],
[
-1.5614620206402493e-16,
2.550061,
2.550061
],
[
0,
0,
0
],
[
2.550061,
2.550061,
2.5500610000000004
]
] | [
[
5.100122,
0,
3.1229240412804986e-16
],
[
-3.1229240412804986e-16,
5.100122,
3.1229240412804986e-16
],
[
0,
0,
5.100122
]
] | [
60,
60,
60,
13,
6
] | [
1,
1,
1
] | -0.186505 | 0 | 0.026323 | 221 | 221 | [
"Nd",
"Al",
"C"
] |
mp-14550 | mp-14550 | TiCdO3 | # generated using pymatgen
data_TiCdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36967800
_cell_length_b 5.48663900
_cell_length_c 7.71809500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiCdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36967800
_cell_length_b 5.48663900
_cell_length_c 7.71809500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6797987223567588e-16,
2.7433195,
3.8590475
],
[
2.684839,
0,
3.8590475
],
[
2.684839,
0,
1.6439897437879904e-16
],
[
-1.6797987223567588e-16,
2.7433195,
1.6797987223567588e-16
],
[
0.04632421210599967,
5.27293441095,
5.78857125
],
... | [
[
5.369678,
0,
3.2879794875759807e-16
],
[
-3.3595974447135175e-16,
5.486639,
3.3595974447135175e-16
],
[
0,
0,
7.718095
]
] | [
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22,
22,
22,
48,
48,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.636342 | 2.1222 | 0.042543 | 62 | 62 | [
"Cd",
"O",
"Ti"
] |
mp-1518868 | mp-1518868 | BaSrHfNbO6 | # generated using pymatgen
data_BaSrHfNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86720685
_cell_length_b 5.86720685
_cell_length_c 5.86720685
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaSrHfNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29748350
_cell_length_b 8.29748350
_cell_length_c 8.29748350
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6937167271193576,
1.1976385831551823,
2.933603425
],
[
5.0811501813580735,
3.5929157494655484,
8.800810275
],
[
0,
0,
0
],
[
3.3874334542387157,
2.395277166310365,
5.867206849999999
],
[
2.546415771189504,
3.584655779874157,
4.410521492... | [
[
5.081150181358073,
0,
2.933603425
],
[
1.693716727119359,
4.790554332620731,
2.933603425
],
[
0,
0,
5.867206849999999
]
] | [
56,
38,
72,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.441589 | 0 | 0.054264 | 216 | 216 | [
"Ba",
"Hf",
"Nb",
"O",
"Sr"
] |
mp-11156 | mp-11156 | TmMgGa | # generated using pymatgen
data_TmMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20578760
_cell_length_b 7.20578760
_cell_length_c 4.40551900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999632
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20578760
_cell_length_b 7.20578760
_cell_length_c 4.40551900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.405519000000003,
6.240395347281971,
0.5210717179099673
],
[
4.405519000000002,
3.571459382388987,
-2.0619831887475053
],
[
4.405519000000001,
2.6689359648929845,
1.5409106692198722
],
[
2.202759500000002,
6.240395347281971,
-1.8464834733088327
],
[... | [
[
4.405519,
0,
2.6976023709664243e-16
],
[
2.3891782295533125e-15,
6.240395347281971,
-3.6028942008088327
],
[
0,
0,
7.2057876
]
] | [
69,
69,
69,
12,
12,
12,
31,
31,
31
] | [
1,
1,
1
] | -0.472906 | 0 | 0 | 189 | 189 | [
"Ga",
"Mg",
"Tm"
] |
mp-1079540 | mp-1079540 | La(SbPd)2 | # generated using pymatgen
data_La(SbPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70101700
_cell_length_b 4.70101700
_cell_length_c 10.56017600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La(SbPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70101700
_cell_length_b 4.70101700
_cell_length_c 10.56017600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.4392713554468233e-16,
2.3505085,
2.5477269414080004
],
[
2.3505085,
0,
8.012449058592
],
[
0,
0,
5.280088
],
[
2.3505085,
2.3505085,
5.280088
],
[
-1.4392713554468233e-16,
2.3505085,
9.210046938224
],
[
2.3505085,
0,
1.... | [
[
4.701017,
0,
2.8785427108936465e-16
],
[
-2.8785427108936465e-16,
4.701017,
2.8785427108936465e-16
],
[
0,
0,
10.560176
]
] | [
57,
57,
51,
51,
51,
51,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.972035 | 0 | 0 | 129 | 129 | [
"La",
"Pd",
"Sb"
] |
mp-1222062 | mp-1222062 | MnCdCu4(GeSe4)2 | # generated using pymatgen
data_MnCdCu4(GeSe4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63714415
_cell_length_b 6.91604877
_cell_length_c 8.13552300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.21971740
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_MnCdCu4(GeSe4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63714415
_cell_length_b 8.13552300
_cell_length_c 6.91604877
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.21971740
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
4.6333037418283265,
2.3537561512982554,
4.2728239048003875e-16
],
[
1.3183211046020047,
4.563611133924282,
4.0677615
],
[
4.6424526351142115,
5.705269490177854,
6.119158031019
],
[
4.6424526351142115,
5.705269490177854,
2.0163649689810006
],
[
1.... | [
[
6.63714415,
0,
4.06407866938854e-16
],
[
0.026521543864946817,
6.915997917634846,
4.234858494463744e-16
],
[
0,
0,
8.135523
]
] | [
25,
48,
29,
29,
29,
29,
32,
32,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.546399 | 0 | 0 | 6 | 6 | [
"Cd",
"Cu",
"Ge",
"Mn",
"Se"
] |
mp-985705 | mp-985705 | CeAgAs2 | # generated using pymatgen
data_CeAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08587872
_cell_length_b 4.08587872
_cell_length_c 20.44765200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.02127903
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77723200
_cell_length_b 5.77937800
_cell_length_c 20.44765200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0365368758341336,
1.049731630711552,
7.94687771154
],
[
1.050859295095052,
3.036146807506051,
12.500774288459999
],
[
0.9943562412987267,
3.0926708498203537,
2.27694828846
],
[
3.09303992963046,
0.9932075883972495,
18.170703711540003
],
[
1.070... | [
[
4.08587872,
0,
2.5018791480761424e-16
],
[
0.0015174509291857761,
4.085878438217603,
2.5018791480761424e-16
],
[
0,
0,
20.447652
]
] | [
58,
58,
58,
58,
47,
47,
47,
47,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.785545 | 0 | 0 | 64 | 64 | [
"Ag",
"As",
"Ce"
] |
mp-1321594 | mp-1321594 | Li3CrO4 | # generated using pymatgen
data_Li3CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99270029
_cell_length_b 5.13126849
_cell_length_c 5.80717236
_cell_angle_alpha 90.01684746
_cell_angle_beta 90.02680876
_cell_angle_gamma 110.50683754
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99270029
_cell_length_b 5.80717236
_cell_length_c 5.13126849
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.50683754
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0083025853342633,
4.7181065197353815,
2.1517079846980085
],
[
-0.4893996711946435,
4.721802411735692,
3.650765279607008
],
[
2.8103144960350255,
2.4672602305321694,
3.5858989111195196
],
[
0.3094502711097683,
2.4616563162638188,
2.211102967899758
],
... | [
[
4.992699743470409,
0,
-0.002336090024083564
],
[
-1.7975825645817651,
4.806101430832494,
-0.0015088168818614806
],
[
0,
0,
5.80717236
]
] | [
3,
3,
3,
3,
3,
3,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.111163 | 1.0152 | 0.068997 | 7 | 7 | [
"Cr",
"Li",
"O"
] |
mp-753509 | mp-753509 | Li3MnOF4 | # generated using pymatgen
data_Li3MnOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73877705
_cell_length_b 5.46102944
_cell_length_c 10.33381987
_cell_angle_alpha 91.46855356
_cell_angle_beta 89.99897503
_cell_angle_gamma 69.96897607
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li3MnOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.26135420
_cell_length_b 3.73877705
_cell_length_c 7.18151596
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.01107030
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8679661461302457,
3.3950948851969525,
6.676203899997176
],
[
3.7372741050876956,
3.395889844050445,
1.5077783631129056
],
[
3.736436456040735,
3.6088567565177865,
8.758839092639935
],
[
1.867014632326969,
3.6073283840123613,
3.5910686279438706
],
[... | [
[
3.7387770494017576,
0,
0.00006688336113510595
],
[
1.8682140932988818,
5.128766796728184,
0.14002372163962556
],
[
0,
0,
10.33381987
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.83119 | 1.3095 | 0.075133 | 8 | 8 | [
"F",
"Li",
"Mn",
"O"
] |
mp-10078 | mp-10078 | TbTiGe | # generated using pymatgen
data_TbTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28394693
_cell_length_b 8.28394693
_cell_length_c 8.28394693
_cell_angle_alpha 151.59543914
_cell_angle_beta 151.59543914
_cell_angle_gamma 40.60439211
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06486600
_cell_length_b 4.06486600
_cell_length_c 15.53862400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.486404288709719,
2.6511023338241984,
1.540582862972603
],
[
1.2018239121691987,
1.2814320635084242,
4.748767078880976
],
[
1.9703128754904375,
6.908438483289645e-18,
-0.4986492470626931
],
[
3.814426975929896,
1.9662671986663114,
6.787999188864097
],... | [
[
3.940625750980875,
0,
-0.9972984941253862
],
[
-0.25239755010195775,
3.9325343973326228,
-0.9972984940210351
],
[
0,
0,
8.28394693
]
] | [
65,
65,
22,
22,
32,
32
] | [
1,
1,
1
] | -0.661789 | 0 | 0.022397 | 139 | 139 | [
"Tb",
"Ti",
"Ge"
] |
mp-1094605 | mp-1094605 | LiMg2 | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89351599
_cell_length_b 5.89351599
_cell_length_c 5.89351632
_cell_angle_alpha 55.72565871
_cell_angle_beta 55.72565871
_cell_angle_gamma 55.72565311
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50874433
_cell_length_b 5.50874433
_cell_length_c 14.88499218
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1016873733376558,
0.7555179887894263,
3.8095228897025293
],
[
5.5229713679667,
3.7875574514630452,
7.23308779713525
],
[
0.5816187630343651,
1.5059931638401725,
0.8534417949258943
],
[
2.787332263948776,
3.0370822764123,
2.5745471834188893
],
[
... | [
[
4.870110326759314,
0,
2.574547183418889
],
[
1.754548414545042,
4.543075440252472,
2.574547183418889
],
[
0,
0,
5.89351632
]
] | [
3,
3,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.026843 | 0 | 0.03052 | 155 | 155 | [
"Li",
"Mg"
] |
mp-1030106 | mp-1030106 | Te4MoW | # generated using pymatgen
data_Te4MoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55956053
_cell_length_b 3.55956053
_cell_length_c 40.10774500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000988
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Te4MoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55956053
_cell_length_b 3.55956053
_cell_length_c 40.10774500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7797799992144663,
1.0275566662465785,
1.9504797470950044
],
[
1.7797799992144663,
1.0275566662465785,
26.995440250385002
],
[
9.295941792944596e-16,
2.055113332493157,
13.112304749615
],
[
9.295941792944596e-16,
2.055113332493157,
38.157265252905006
... | [
[
3.559559998428931,
0,
1.0083412814805445e-15
],
[
-1.7797799992144647,
3.082669998739736,
2.179602204717878e-16
],
[
0,
0,
40.107745
]
] | [
52,
52,
52,
52,
52,
52,
52,
52,
42,
42,
74,
74
] | [
1,
1,
1
] | -0.459263 | 1.1767 | 0.012694 | 164 | 164 | [
"Mo",
"Te",
"W"
] |
mp-30034 | mp-30034 | MgBr2 | # generated using pymatgen
data_MgBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88475207
_cell_length_b 3.88475207
_cell_length_c 7.02612200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000119
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88475207
_cell_length_b 3.88475207
_cell_length_c 7.02612200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9423760000627859,
1.1214313333983976,
5.517978964944001
],
[
-5.138390453916535e-16,
2.2428626667967957,
1.5081430350560001
]
] | [
[
3.8847520001255718,
0,
1.1004606782213609e-15
],
[
-1.9423760000627865,
3.3642940001951933,
2.378724594003277e-16
],
[
0,
0,
7.026122
]
] | [
12,
35,
35
] | [
1,
1,
1
] | -1.863771 | 4.4603 | 0 | 164 | 164 | [
"Mg",
"Br"
] |
mp-865838 | mp-865838 | LiSiRu2 | # generated using pymatgen
data_LiSiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10890700
_cell_length_b 4.10890700
_cell_length_c 4.10890700
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiSiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81087201
_cell_length_b 5.81087201
_cell_length_c 5.81087201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.372278562525137,
1.677454258425001,
4.108907
],
[
0,
0,
0
],
[
3.558417843787706,
2.5161813876375003,
6.1633605
],
[
1.186139281262569,
0.838727129212501,
2.054453500000001
]
] | [
[
3.5584178437877068,
0,
2.0544534999999997
],
[
1.186139281262568,
3.3549085168499997,
2.0544535
],
[
0,
0,
4.108906999999999
]
] | [
3,
14,
44,
44
] | [
1,
1,
1
] | -0.352924 | 0 | 0 | 225 | 225 | [
"Li",
"Ru",
"Si"
] |
mp-1223316 | mp-1223316 | KTi3AlO8 | # generated using pymatgen
data_KTi3AlO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97209700
_cell_length_b 7.29486879
_cell_length_c 7.31308613
_cell_angle_alpha 92.43104274
_cell_angle_beta 101.66656845
_cell_angle_gamma 78.17209414
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KTi3AlO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97209700
_cell_length_b 7.29111910
_cell_length_c 7.31308613
_cell_angle_alpha 87.70807429
_cell_angle_beta 101.66656845
_cell_angle_gamma 101.68636670
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.893395023048072,
7.100565429175633,
7.6634100913373295
],
[
3.1504724020788664,
3.48209592365323,
6.723044668084294
],
[
2.225581342667208,
1.394787583484867,
3.9413625171437077
],
[
2.1449410547759222,
5.817582762889162,
4.1719981942551385
],
[
... | [
[
2.91069635417754,
0,
0.6010052505482615
],
[
1.4477955775867397,
7.139978108333635,
0.2915790175256518
],
[
0,
0,
7.31308613
]
] | [
19,
22,
22,
22,
13,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.326287 | 2.5699 | 0.039109 | 1 | 1 | [
"Al",
"K",
"O",
"Ti"
] |
mp-1185181 | mp-1185181 | LaEuPt2 | # generated using pymatgen
data_LaEuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13657498
_cell_length_b 5.13657498
_cell_length_c 5.13657498
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaEuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26421400
_cell_length_b 7.26421400
_cell_length_c 7.26421400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.965602947415696,
2.096997954424451,
5.136574979999999
],
[
4.448404421123544,
3.1454969316366768,
7.704862469999999
],
[
1.4828014737078483,
1.0484989772122264,
2.568287490000001
]
] | [
[
4.448404421123544,
0,
2.56828749
],
[
1.482801473707848,
4.193995908848902,
2.56828749
],
[
0,
0,
5.136574979999999
]
] | [
57,
63,
78,
78
] | [
1,
1,
1
] | -1.01215 | 0 | 0.033654 | 225 | 225 | [
"Eu",
"La",
"Pt"
] |
mp-8449 | mp-8449 | Rb2Li2SiO4 | # generated using pymatgen
data_Rb2Li2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52019100
_cell_length_b 5.70473744
_cell_length_c 8.85005618
_cell_angle_alpha 83.68469101
_cell_angle_beta 75.39356392
_cell_angle_gamma 85.70638505
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2Li2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52019100
_cell_length_b 5.70473744
_cell_length_c 8.85005618
_cell_angle_alpha 83.68469101
_cell_angle_beta 75.39356392
_cell_angle_gamma 85.70638505
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.7829973393518475,
4.816869908936783,
7.6694015773445905
],
[
2.8366181891446205,
0.8464380000819381,
3.200246128179174
],
[
4.433797333241262,
4.125374349937688,
1.7186593977047728
],
[
1.1858181952552056,
1.537933559081033,
9.150988307818992
],
[
... | [
[
5.341783114776809,
0,
1.3920710582317173
],
[
0.27783241371965917,
5.663307909018721,
0.6275204672920474
],
[
0,
0,
8.85005618
]
] | [
37,
37,
37,
37,
3,
3,
3,
3,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.497921 | 3.8801 | 0 | 2 | 2 | [
"Li",
"O",
"Rb",
"Si"
] |
mp-1114609 | mp-1114609 | Rb2TlSbCl6 | # generated using pymatgen
data_Rb2TlSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05400139
_cell_length_b 8.05400139
_cell_length_c 8.05400139
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2TlSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.39007800
_cell_length_b 11.39007800
_cell_length_c 11.39007800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.32498993528506,
1.6440161494305392,
4.027000695000001
],
[
6.97496980585518,
4.932048448291616,
12.081002084999998
],
[
4.64997987057012,
3.2880322988610784,
8.05400139
],
[
0,
0,
0
],
[
3.411011333976193,
5.040198406665755,
5.908044935... | [
[
6.974969805855181,
0,
4.027000694999999
],
[
2.3249899352850587,
6.576064597722154,
4.027000694999999
],
[
0,
0,
8.05400139
]
] | [
37,
37,
81,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.700756 | 1.9851 | 0 | 225 | 225 | [
"Cl",
"Rb",
"Sb",
"Tl"
] |
mp-2562 | mp-2562 | MnS | # generated using pymatgen
data_MnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95247273
_cell_length_b 3.95247273
_cell_length_c 6.29743000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001218
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95247273
_cell_length_b 3.95247273
_cell_length_c 6.29743000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
1.9762360011736186,
1.1409806673334886,
0.010730820720001772
],
[
-2.9430058398976087e-16,
2.2819613346669776,
3.159445820720001
],
[
-2.9430058398976087e-16,
2.2819613346669776,
5.499583403580001
],
[
1.9762360011736186,
1.1409806673334886,
2.3508684035... | [
[
3.9524720023472377,
0,
1.1196441935581435e-15
],
[
-1.9762360011736193,
3.422942002000466,
2.4201915387558507e-16
],
[
0,
0,
6.29743
]
] | [
25,
25,
16,
16
] | [
1,
1,
1
] | -0.720717 | 0 | 0.014538 | 186 | 186 | [
"Mn",
"S"
] |
mp-989543 | mp-989543 | Cs2BrCl6F | # generated using pymatgen
data_Cs2BrCl6F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39106757
_cell_length_b 7.39106757
_cell_length_c 7.39106757
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2BrCl6F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45254800
_cell_length_b 10.45254800
_cell_length_c 10.45254800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.40085227670732,
4.526086050233096,
11.086601354999999
],
[
2.1336174255691063,
1.508695350077698,
3.6955337849999994
],
[
0,
0,
0
],
[
5.3889244713432545,
1.4310820264883009,
9.333890982517769
],
[
3.145545230933171,
4.603699373822494,
... | [
[
6.40085227670732,
0,
3.695533784999999
],
[
2.1336174255691063,
6.034781400310795,
3.6955337850000003
],
[
0,
0,
7.39106757
]
] | [
55,
55,
35,
17,
17,
17,
17,
17,
17,
9
] | [
1,
1,
1
] | -1.203908 | 1.2145 | 0 | 225 | 225 | [
"Br",
"Cl",
"Cs",
"F"
] |
mp-1188900 | mp-1188900 | Tb7RuI12 | # generated using pymatgen
data_Tb7RuI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81976967
_cell_length_b 9.81976967
_cell_length_c 9.81976941
_cell_angle_alpha 107.13551322
_cell_angle_beta 107.13551322
_cell_angle_gamma 107.13551022
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb7RuI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.80118204
_cell_length_b 15.80118204
_cell_length_c 10.90040405
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4107462684460113,
0.8197791654837829,
-0.8874812665420012
],
[
0.8023986158018154,
0.21721803223120556,
2.565215503088217
],
[
-0.9253191860385533,
2.532789368636924,
0.010984198795481737
],
[
3.053474920899076,
7.706265197322076,
4.920800353942041
]... | [
[
9.383875773787322,
0,
-2.89322516129998
],
[
-3.9196545844422372,
8.526044362805859,
-2.89322516129998
],
[
0,
0,
9.81976941
]
] | [
65,
65,
65,
65,
65,
65,
65,
44,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.450081 | 0 | 0 | 148 | 148 | [
"I",
"Ru",
"Tb"
] |
mp-1216493 | mp-1216493 | V3Cr3B8 | # generated using pymatgen
data_V3Cr3B8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96635400
_cell_length_b 2.98738800
_cell_length_c 13.08169400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3Cr3B8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96635400
_cell_length_b 2.98738800
_cell_length_c 13.08169400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
10.603262418148
],
[
1.483177,
0,
0.01478231422000009
],
[
-9.146237880028033e-17,
1.493694,
6.526339401354
],
[
0,
0,
2.441881328816
],
[
1.483177,
1.493694,
9.003096526374
],
[
1.483177,
1.493694,
4.099554347414001... | [
[
2.966354,
0,
1.8163679656189737e-16
],
[
-1.8292475760056066e-16,
2.987388,
1.8292475760056066e-16
],
[
0,
0,
13.081694
]
] | [
23,
23,
23,
24,
24,
24,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.664754 | 0 | 0.005295 | 25 | 25 | [
"B",
"Cr",
"V"
] |
mp-1102176 | mp-1102176 | Re2Cl5O4 | # generated using pymatgen
data_Re2Cl5O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48843854
_cell_length_b 6.56472278
_cell_length_c 8.47681495
_cell_angle_alpha 69.44942248
_cell_angle_beta 81.69124079
_cell_angle_gamma 84.57943019
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Re2Cl5O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48843854
_cell_length_b 6.56472278
_cell_length_c 8.47681495
_cell_angle_alpha 69.44942248
_cell_angle_beta 81.69124079
_cell_angle_gamma 84.57943019
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.489854191913758,
2.813729243440858,
6.187195037845417
],
[
0.346014244703355,
6.091441919671942,
2.3233098405157744
],
[
6.4249626298458615,
5.977113100910144,
9.46794756739483
],
[
1.0003437052664546,
0.7623620014115761,
1.9403588071997653
],
[
... | [
[
6.420333999358665,
0,
0.9376278707656298
],
[
0.2901780717357398,
6.140108419000943,
2.3044414654853784
],
[
0,
0,
8.47681495
]
] | [
75,
75,
17,
17,
17,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.590697 | 0.7792 | 0 | 1 | 1 | [
"Cl",
"O",
"Re"
] |
mp-1079399 | mp-1079399 | V3Fe | # generated using pymatgen
data_V3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64901100
_cell_length_b 4.64901100
_cell_length_c 4.64901100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | # generated using pymatgen
data_V3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64901100
_cell_length_b 4.64901100
_cell_length_c 4.64901100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | [
[
-1.4233491100877089e-16,
2.3245055,
3.48675825
],
[
2.3245055,
1.16225275,
2.1350236651315634e-16
],
[
3.48675825,
0,
2.3245055
],
[
-1.4233491100877089e-16,
2.3245055,
1.1622527500000002
],
[
2.3245055,
3.48675825,
3.558372775219272e-16
... | [
[
4.649011,
0,
2.8466982201754177e-16
],
[
-2.8466982201754177e-16,
4.649011,
2.8466982201754177e-16
],
[
0,
0,
4.649011
]
] | [
23,
23,
23,
23,
23,
23,
26,
26
] | [
1,
1,
1
] | -0.17114 | 0 | 0 | 223 | 223 | [
"Fe",
"V"
] |
mp-865200 | mp-865200 | MnGa2Tc | # generated using pymatgen
data_MnGa2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25040331
_cell_length_b 4.25040331
_cell_length_c 4.25040331
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnGa2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01097801
_cell_length_b 6.01097801
_cell_length_c 6.01097801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.2269857475964898,
0.8676099425447209,
2.125201655000001
],
[
3.6809572427894666,
2.602829827634167,
6.375604965
],
[
2.4539714951929783,
1.7352198850894434,
4.250403310000001
]
] | [
[
3.6809572427894652,
0,
2.1252016549999997
],
[
1.2269857475964894,
3.47043977017889,
2.1252016549999997
],
[
0,
0,
4.25040331
]
] | [
25,
31,
31,
43
] | [
1,
1,
1
] | -0.091971 | 0 | 0.028223 | 225 | 225 | [
"Ga",
"Mn",
"Tc"
] |
mp-1518636 | mp-1518636 | Na2ZrWO6 | # generated using pymatgen
data_Na2ZrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72127722
_cell_length_b 5.72127722
_cell_length_c 5.72127722
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2ZrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09110784
_cell_length_b 8.09110784
_cell_length_c 8.09110784
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.9547714146132105,
3.5035524665022626,
8.58191583
],
[
1.6515904715377365,
1.16785082216742,
2.8606386099999996
],
[
0,
0,
0
],
[
3.303180943075474,
2.3357016443348413,
5.721277219999999
],
[
2.508860892717936,
3.4590398324153515,
4.3454... | [
[
4.9547714146132105,
0,
2.8606386100000005
],
[
1.6515904715377367,
4.671403288669684,
2.86063861
],
[
0,
0,
5.721277219999999
]
] | [
11,
11,
40,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.685686 | 2.2416 | 0.012682 | 225 | 225 | [
"Na",
"O",
"W",
"Zr"
] |
mp-11175 | mp-11175 | LiZnPS4 | # generated using pymatgen
data_LiZnPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13202561
_cell_length_b 6.13202561
_cell_length_c 6.13202561
_cell_angle_alpha 123.33612779
_cell_angle_beta 123.33612779
_cell_angle_gamma 84.31268468
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiZnPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82026000
_cell_length_b 5.82026000
_cell_length_c 9.09153999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.816902508906389,
2.450914305365318,
-2.7621726145885304
],
[
0,
0,
0
],
[
0.16381960998838896,
3.676371458047977,
0.3038401902839678
],
[
4.130662137648295,
2.0202592509409674,
-2.042783609187925
],
[
2.034040600604161,
3.217653434827193,
... | [
[
5.123068306742389,
0,
-2.762172614333527
],
[
-1.4892632889296105,
4.901828610730635,
-2.7621726148435335
],
[
0,
0,
6.1320256099999995
]
] | [
3,
30,
15,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.947492 | 2.9295 | 0 | 82 | 82 | [
"Li",
"Zn",
"P",
"S"
] |
mp-1212409 | mp-1212409 | HfAsRu | # generated using pymatgen
data_HfAsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68186883
_cell_length_b 7.68186883
_cell_length_c 7.68186883
_cell_angle_alpha 128.26313940
_cell_angle_beta 120.25028144
_cell_angle_gamma 82.93171064
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfAsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70329200
_cell_length_b 7.65279000
_cell_length_c 11.51282400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5668134352876134,
3.394267657236432,
1.5591838829632039
],
[
3.310022126651539,
2.9789624880490484,
-0.46533856561437037
],
[
4.569697024955455,
1.6020962206917182,
-3.378164003703981
],
[
3.633974908623523,
4.771133924593761,
2.373948180798769
],
... | [
[
6.031610867123654,
0,
-2.9246869889389076
],
[
-1.8483694731346199,
6.37323014528548,
-3.811910622750355
],
[
0,
0,
7.68186883
]
] | [
72,
72,
72,
72,
72,
72,
33,
33,
33,
33,
33,
33,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.784199 | 0 | 0.004748 | 46 | 46 | [
"As",
"Hf",
"Ru"
] |
mp-758784 | mp-758784 | YZr4O9 | # generated using pymatgen
data_YZr4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25440500
_cell_length_b 6.16812747
_cell_length_c 6.35802284
_cell_angle_alpha 80.71773072
_cell_angle_beta 68.93218022
_cell_angle_gamma 67.64099271
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YZr4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25440500
_cell_length_b 6.16812747
_cell_length_c 6.35802284
_cell_angle_alpha 80.71773072
_cell_angle_beta 68.93218022
_cell_angle_gamma 67.64099271
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.701563366821656,
2.0943145876588787,
2.0497857821052117
],
[
3.822922739378839,
4.556117410863716,
4.29069146066569
],
[
4.67882203659004,
0.15688157622542123,
1.832319498323945
],
[
5.399206651537321,
3.491873807174956,
7.021235834254481
],
[
... | [
[
4.903177346153674,
0,
1.8888154531849903
],
[
2.131227933957466,
5.7020890570065506,
0.9949092248311524
],
[
0,
0,
6.35802284
]
] | [
39,
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.717993 | 0.0365 | 0.06839 | 1 | 1 | [
"O",
"Y",
"Zr"
] |
mp-11456 | mp-11456 | HfPt3 | # generated using pymatgen
data_HfPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71053665
_cell_length_b 5.71053665
_cell_length_c 9.32488700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000757
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71053665
_cell_length_b 5.71053665
_cell_length_c 9.32488700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.6624435
],
[
-1.0254958362708908e-15,
3.2969799978420893,
2.331221750000001
],
[
2.8552679982987357,
1.6484899989210446,
6.993665250000001
],
[
0,
0,
0
],
[
4.262138488564475,
0.8362295217526786,
2.3312217500000014
],
[
-1... | [
[
5.710535996597472,
0,
1.6176631907570974e-15
],
[
-2.8552679982987366,
4.9454699967631335,
3.4966952149180747e-16
],
[
0,
0,
9.324887
]
] | [
72,
72,
72,
72,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.089634 | 0 | 0 | 194 | 194 | [
"Hf",
"Pt"
] |
mp-1187051 | mp-1187051 | Sm2CdIn | # generated using pymatgen
data_Sm2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41378205
_cell_length_b 5.41378205
_cell_length_c 5.41378205
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65624400
_cell_length_b 7.65624400
_cell_length_c 7.65624400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5628242619507315,
1.105083633428223,
2.7068910249999996
],
[
4.688472785852196,
3.3152509002846715,
8.120673075000001
],
[
3.125648523901464,
2.210167266856448,
5.41378205
],
[
0,
0,
0
]
] | [
[
4.688472785852196,
0,
2.7068910250000005
],
[
1.562824261950732,
4.420334533712896,
2.7068910250000005
],
[
0,
0,
5.41378205
]
] | [
62,
62,
48,
49
] | [
1,
1,
1
] | -0.416091 | 0 | 0 | 225 | 225 | [
"Cd",
"In",
"Sm"
] |
mp-1205794 | mp-1205794 | Rb3HoCl6 | # generated using pymatgen
data_Rb3HoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11815578
_cell_length_b 8.11815578
_cell_length_c 8.11815578
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb3HoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.48080601
_cell_length_b 11.48080601
_cell_length_c 11.48080601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
7.030529137359473,
4.971334828356493,
12.177233670000003
],
[
2.343509712453158,
1.6571116094521658,
4.059077890000001
],
[
4.687019424906315,
3.3142232189043286,
8.118155780000002
],
[
0,
0,
0
],
[
3.4143202313255276,
5.114091679287579,
... | [
[
7.030529137359474,
0,
4.059077890000003
],
[
2.3435097124531565,
6.628446437808657,
4.059077890000003
],
[
0,
0,
8.118155779999999
]
] | [
37,
37,
37,
67,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.451198 | 4.7245 | 0.054521 | 225 | 225 | [
"Cl",
"Ho",
"Rb"
] |
mp-1113518 | mp-1113518 | Cs2ScInF6 | # generated using pymatgen
data_Cs2ScInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70303853
_cell_length_b 6.70303853
_cell_length_c 6.70303853
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2ScInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47952800
_cell_length_b 9.47952800
_cell_length_c 9.47952800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9350005498419665,
1.3682520103929525,
3.3515192650000003
],
[
5.8050016495259,
4.104756031178858,
10.054557795
],
[
0,
0,
0
],
[
3.8700010996839342,
2.736504020785905,
6.70303853
],
[
2.7707272873187114,
4.291111954994378,
4.79904043555... | [
[
5.8050016495259005,
0,
3.351519264999999
],
[
1.9350005498419651,
5.47300804157181,
3.3515192650000003
],
[
0,
0,
6.703038529999999
]
] | [
55,
55,
21,
49,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.319123 | 4.2714 | 0.001933 | 225 | 225 | [
"Cs",
"F",
"In",
"Sc"
] |
mp-1212216 | mp-1212216 | Ho5(GeSb)2 | # generated using pymatgen
data_Ho5(GeSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50986259
_cell_length_b 8.50986259
_cell_length_c 7.91174400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 124.82550458
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho5(GeSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88181400
_cell_length_b 15.08469600
_cell_length_c 7.91174400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.2559911355374184,
2.6592716580480005,
6.197623923981892
],
[
6.729713204411209,
5.252472341952001,
-1.3378197946465893
],
[
3.236861034436898,
6.615143658048001,
0.4872094356857598
],
[
5.537148688016879,
1.2966003419520002,
-0.714700064534216
],
[... | [
[
6.985704339948626,
0,
-3.6500584606646984
],
[
3.0290655432323096e-15,
7.911744,
4.844545982636638e-16
],
[
0,
0,
8.50986259
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
32,
32,
32,
32,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.003309 | 0 | 0 | 64 | 64 | [
"Ge",
"Ho",
"Sb"
] |
mp-753077 | mp-753077 | Li3V2Fe3O10 | # generated using pymatgen
data_Li3V2Fe3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14334000
_cell_length_b 5.18183392
_cell_length_c 7.86816004
_cell_angle_alpha 73.70501780
_cell_angle_beta 73.29448466
_cell_angle_gamma 77.57214625
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li3V2Fe3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14334000
_cell_length_b 5.18183392
_cell_length_c 7.86816004
_cell_angle_alpha 73.70501780
_cell_angle_beta 73.29448466
_cell_angle_gamma 77.57214625
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.1286561528442456,
3.9149658558541076,
5.0203057510961635
],
[
0.36398509999683676,
2.4600580213383507,
4.661046368770539
],
[
2.525578502125592,
1.005150186822594,
5.780254055824008
],
[
0.7344981150157082,
4.339055258152626,
6.725286364386105
],
[... | [
[
4.926264454976164,
0,
1.478467069379093
],
[
0.7279701999936735,
4.920116042676701,
1.453932697541078
],
[
0,
0,
7.86816004
]
] | [
3,
3,
3,
23,
23,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.099962 | 1.306 | 0.07568 | 2 | 2 | [
"Fe",
"Li",
"O",
"V"
] |
mp-1205299 | mp-1205299 | TcBr3 | # generated using pymatgen
data_TcBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23105224
_cell_length_b 7.23105224
_cell_length_c 6.12265200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000215
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TcBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23105224
_cell_length_b 7.23105224
_cell_length_c 6.12265200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.061326,
0,
1.8745215435232853e-16
],
[
0,
0,
0
],
[
1.5306630000000025,
6.262274800261269,
-1.5831229561229339
],
[
4.5919890000000025,
6.2622748002612685,
1.583123426101387
],
[
1.5306630000000008,
1.7601125290102342,
-1.01620139839643... | [
[
6.122652,
0,
3.7490430870465707e-16
],
[
2.397554928435931e-15,
6.262274800261269,
-3.615525885010774
],
[
0,
0,
7.23105224
]
] | [
43,
43,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.774076 | 0 | 0.014678 | 193 | 193 | [
"Br",
"Tc"
] |
mp-983061 | mp-983061 | Sr(AsO3)2 | # generated using pymatgen
data_Sr(AsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94946128
_cell_length_b 4.94946128
_cell_length_c 10.96952800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999043
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(AsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94946128
_cell_length_b 4.94946128
_cell_length_c 10.96952800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
8.227146000000001
],
[
0,
0,
2.7423819999999988
],
[
-8.493007036884948e-16,
2.857572664568509,
6.69400888142525e-16
],
[
2.474730997971014,
1.4287863322842542,
10.969528000000002
],
[
-8.493007036884948e-16,
2.857572664568509,
5.48... | [
[
4.949461995942028,
0,
1.4020684730219983e-15
],
[
-2.4747309979710153,
4.286358996852763,
3.030670957027881e-16
],
[
0,
0,
10.969528
]
] | [
38,
38,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.233058 | 3.2598 | 0 | 193 | 193 | [
"As",
"O",
"Sr"
] |
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